6-[(9S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid

C25H25FN2O5S2 — CID 19252069

About 6-[(9S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid

6-[(9S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid (PubChem CID 19252069) has the molecular formula C25H25FN2O5S2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 6-[(9S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(9S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid
• PubChem CID: 19252069
• Molecular Formula: C25H25FN2O5S2
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.12
• IUPAC Name: 6-[(9S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(F)cc2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C25H25FN2O5S2/c26-12-7-5-11(6-8-12)16-17-13-10-14(20(17)34-22-21(16)35-25(33)27-22)19-18(13)23(31)28(24(19)32)9-3-1-2-4-15(29)30/h5-8,13-14,16-20H,1-4,9-10H2,(H,27,33)(H,29,30)
• InChIKey: HUQSDAGSVNPKPE-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 107.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(9S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid?

The IUPAC name of 6-[(9S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid (CID 19252069) is 6-[(9S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid.

What is the SMILES notation for 6-[(9S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid?

The canonical SMILES for 6-[(9S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(F)cc2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 6-[(9S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid?

The InChIKey is HUQSDAGSVNPKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O5S2/c26-12-7-5-11(6-8-12)16-17-13-10-14(20(17)34-22-21(16)35-25(33)27-22)19-18(13)23(31)28(24(19)32)9-3-1-2-4-15(29)30/h5-8,13-14,16-20H,1-4,9-10H2,(H,27,33)(H,29,30).

What are the key properties of 6-[(9S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid?

6-[(9S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid has a molecular weight of 516.62 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(9S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid is sourced from PubChem (CID 19252069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).